[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C38H56Br2N4O4 — CID 10908937

IUPAC[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-]
InChIInChI=1S/C38H56N4O4.2BrH/c1-27-15-17-29-31(21-27)35(45)39(33(29)43)23-37(3,4)25-41(7,8)19-13-11-12-14-20-42(9,10)26-38(5,6)24-40-34(44)30-18-16-28(2)22-32(30)36(40)46;;/h15-18,21-22H,11-14,19-20,23-26H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyLUHVXLDRCSBAGD-UHFFFAOYSA-L
MW792.70 g/mol
LogP-0.03
Rot. Bonds15

About [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10908937) has the molecular formula C38H56Br2N4O4 and a molecular weight of 792.70 g/mol. Its IUPAC name is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID10908937
Molecular FormulaC38H56Br2N4O4
Molecular Weight792.70 g/mol
Exact Mass790.27
IUPAC Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-]
InChIInChI=1S/C38H56N4O4.2BrH/c1-27-15-17-29-31(21-27)35(45)39(33(29)43)23-37(3,4)25-41(7,8)19-13-11-12-14-20-42(9,10)26-38(5,6)24-40-34(44)30-18-16-28(2)22-32(30)36(40)46;;/h15-18,21-22H,11-14,19-20,23-26H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyLUHVXLDRCSBAGD-UHFFFAOYSA-L
XLogP-0.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.70
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10908937) is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-].
What is the InChIKey of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is LUHVXLDRCSBAGD-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H56N4O4.2BrH/c1-27-15-17-29-31(21-27)35(45)39(33(29)43)23-37(3,4)25-41(7,8)19-13-11-12-14-20-42(9,10)26-38(5,6)24-40-34(44)30-18-16-28(2)22-32(30)36(40)46;;/h15-18,21-22H,11-14,19-20,23-26H2,1-10H3;2*1H/q+2;;/p-2.
What are the key properties of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 792.70 g/mol, XLogP of -0.03, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10908937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).